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CHEMBRIDGE-ZINC04841894

 MMsINC code: MMs00799148
Type: Neutral
Formula: C19H29NO3
SMILES:   O1C(CN(CC1C)CCCCOc1ccc(cc1)C(=O)CC)C
InChI:   InChI=1/C19H29NO3/c1-4-19(21)17-7-9-18(10-8-17)22-12-6-5-11-20-13-15(2)23-16(3)14-20/h7-10,15-16H,4-6,11-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.19663  SlogP: 3.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019198  Sterimol/B1: 2.73407  Sterimol/B2: 3.22535  Sterimol/B3: 3.6441
  Sterimol/B4: 6.53757  Sterimol/L: 20.977 
 
 Surface and Volume Properties
  Accessible surface: 641.599  Positive charged surface: 468.705  Negative charged surface: 172.894  Volume: 337.875
  Hydrophobic surface: 527.122  Hydrophilic surface: 114.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00799149
CHEMBRIDGE-ZINC04841894